REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1c9t_1_C DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.119 176.117 0.004 0.000 1.063 16 I CA 0.000 61.301 61.300 0.002 0.000 1.566 16 I CB 0.000 37.969 38.000 -0.052 0.000 1.214 17 V N 4.851 124.778 119.914 0.022 0.000 2.479 17 V HA 0.462 4.582 4.120 0.000 0.000 0.281 17 V C 1.281 177.401 176.094 0.044 0.000 1.031 17 V CA 0.795 63.109 62.300 0.023 0.000 1.038 17 V CB 0.786 32.626 31.823 0.029 0.000 0.981 17 V HN 1.099 nan 8.190 nan 0.000 0.478 18 G N 3.791 112.611 108.800 0.034 0.000 2.385 18 G HA2 0.004 3.965 3.960 0.000 0.000 0.294 18 G HA3 0.004 3.965 3.960 0.000 0.000 0.294 18 G C 0.253 175.194 174.900 0.068 0.000 1.070 18 G CA 0.070 45.200 45.100 0.049 0.000 1.172 18 G HN 1.354 nan 8.290 nan 0.000 0.516 19 G N -0.481 108.346 108.800 0.046 0.000 3.211 19 G HA2 0.980 4.940 3.960 0.000 0.000 0.262 19 G HA3 0.980 4.940 3.960 0.000 0.000 0.262 19 G C -0.634 174.320 174.900 0.089 0.000 1.352 19 G CA -0.463 44.663 45.100 0.044 0.000 1.004 19 G HN 1.451 nan 8.290 nan 0.000 0.559 20 Y N -1.877 118.418 120.300 -0.008 0.000 2.536 20 Y HA 0.723 5.273 4.550 0.000 0.000 0.347 20 Y C 0.016 175.898 175.900 -0.030 0.000 1.000 20 Y CA -1.309 56.782 58.100 -0.014 0.000 1.051 20 Y CB 1.000 39.453 38.460 -0.011 0.000 1.259 20 Y HN 0.434 nan 8.280 nan 0.000 0.468 21 T N 2.152 116.753 114.554 0.078 0.000 2.888 21 T HA 0.046 4.396 4.350 0.000 0.000 0.301 21 T C 0.847 175.561 174.700 0.023 0.000 1.001 21 T CA -0.291 61.798 62.100 -0.019 0.000 1.147 21 T CB 0.444 69.334 68.868 0.037 0.000 0.931 21 T HN 0.964 nan 8.240 nan 0.000 0.541 22 c N 2.572 121.084 118.600 -0.147 0.000 2.446 22 c HA 0.319 4.889 4.570 0.000 0.000 0.277 22 c C 1.852 175.963 174.090 0.035 0.000 1.275 22 c CA 0.219 56.509 56.329 -0.065 0.000 1.727 22 c CB -1.764 40.629 42.510 -0.196 0.000 2.010 22 c HN 1.311 nan 8.230 nan 0.000 0.486 23 G N -0.392 108.407 108.800 -0.002 0.000 2.856 23 G HA2 0.286 4.246 3.960 0.000 0.000 0.674 23 G HA3 0.286 4.246 3.960 0.000 0.000 0.674 23 G C 0.553 175.459 174.900 0.010 0.000 1.519 23 G CA 0.179 45.290 45.100 0.019 0.000 0.940 23 G HN 1.796 nan 8.290 nan 0.000 0.564 24 A N 0.222 123.051 122.820 0.015 0.000 5.138 24 A HA -0.184 4.136 4.320 0.000 0.000 0.356 24 A C 1.045 178.629 177.584 0.001 0.000 1.635 24 A CA 2.951 54.995 52.037 0.012 0.000 0.691 24 A CB -1.169 17.839 19.000 0.014 0.000 1.508 24 A HN 2.853 nan 8.150 nan 0.000 0.410 25 N N -2.044 116.651 118.700 -0.009 0.000 3.261 25 N HA 0.363 5.103 4.740 0.000 0.000 0.227 25 N C -0.237 175.253 175.510 -0.034 0.000 1.338 25 N CA 0.927 53.959 53.050 -0.030 0.000 0.833 25 N CB 0.679 39.156 38.487 -0.016 0.000 1.606 25 N HN 1.135 nan 8.380 nan 0.000 0.649 26 T N -1.852 112.667 114.554 -0.058 0.000 3.058 26 T HA 0.268 4.618 4.350 0.000 0.000 0.278 26 T C 0.034 174.671 174.700 -0.105 0.000 0.974 26 T CA 0.001 62.078 62.100 -0.038 0.000 0.893 26 T CB 0.065 68.937 68.868 0.006 0.000 1.138 26 T HN 0.023 nan 8.240 nan 0.000 0.529 27 V N 1.863 121.632 119.914 -0.242 0.000 2.405 27 V HA 0.358 4.478 4.120 0.000 0.000 0.253 27 V C -2.295 173.461 176.094 -0.564 0.000 0.963 27 V CA -1.526 60.429 62.300 -0.574 0.000 1.003 27 V CB 0.937 32.441 31.823 -0.532 0.000 1.251 27 V HN 0.043 nan 8.190 nan 0.000 0.520 28 P HA -0.091 nan 4.420 nan 0.000 0.221 28 P C 1.327 178.546 177.300 -0.135 0.000 1.150 28 P CA 1.026 64.028 63.100 -0.162 0.000 0.800 28 P CB -0.015 31.671 31.700 -0.023 0.000 0.787 29 Y N -1.257 119.049 120.300 0.010 0.000 2.583 29 Y HA 0.208 4.758 4.550 0.000 0.000 0.293 29 Y C 1.065 176.977 175.900 0.020 0.000 1.157 29 Y CA -0.781 57.329 58.100 0.017 0.000 1.315 29 Y CB -1.540 36.929 38.460 0.016 0.000 1.021 29 Y HN -0.105 nan 8.280 nan 0.000 0.536 30 Q N 2.349 121.991 119.800 -0.263 0.000 2.352 30 Q HA 0.457 4.797 4.340 0.000 0.000 0.260 30 Q C -0.559 175.476 176.000 0.058 0.000 0.976 30 Q CA -0.190 55.555 55.803 -0.096 0.000 0.881 30 Q CB 1.356 29.932 28.738 -0.270 0.000 1.235 30 Q HN 0.350 nan 8.270 nan 0.000 0.419 31 V N -0.060 119.937 119.914 0.138 0.000 3.049 31 V HA 0.771 4.891 4.120 0.000 0.000 0.309 31 V C -0.966 175.243 176.094 0.192 0.000 1.148 31 V CA -0.714 61.668 62.300 0.136 0.000 0.990 31 V CB 1.986 33.836 31.823 0.043 0.000 1.039 31 V HN 0.728 nan 8.190 nan 0.000 0.430 32 S N 3.264 119.004 115.700 0.067 0.000 2.489 32 S HA 0.728 5.198 4.470 0.000 0.000 0.291 32 S C -0.615 173.851 174.600 -0.224 0.000 1.151 32 S CA -0.720 57.461 58.200 -0.031 0.000 1.082 32 S CB 0.738 63.795 63.200 -0.239 0.000 1.019 32 S HN 0.808 nan 8.310 nan 0.000 0.492 33 L N 5.485 126.449 121.223 -0.431 0.000 2.257 33 L HA 0.463 4.803 4.340 0.000 0.000 0.290 33 L C 0.578 177.121 176.870 -0.544 0.000 1.044 33 L CA -0.588 53.924 54.840 -0.546 0.000 0.810 33 L CB 0.959 42.482 42.059 -0.894 0.000 1.193 33 L HN 0.704 nan 8.230 nan 0.000 0.425 38 G N 0.968 109.660 108.800 -0.180 0.000 2.358 38 G HA2 -0.172 3.788 3.960 0.000 0.000 0.224 38 G HA3 -0.172 3.788 3.960 0.000 0.000 0.224 38 G C -0.173 174.770 174.900 0.071 0.000 1.073 38 G CA 0.780 45.864 45.100 -0.026 0.000 0.635 38 G HN 1.934 nan 8.290 nan 0.000 0.509 39 Y N -1.635 118.684 120.300 0.033 0.000 2.670 39 Y HA 0.777 5.327 4.550 0.000 0.000 0.334 39 Y C -0.251 175.718 175.900 0.115 0.000 1.185 39 Y CA -1.318 56.810 58.100 0.046 0.000 1.053 39 Y CB 0.295 38.763 38.460 0.013 0.000 1.298 39 Y HN 0.426 nan 8.280 nan 0.000 0.459 40 H N 1.640 120.775 119.070 0.107 0.000 2.848 40 H HA 0.289 4.845 4.556 0.000 0.000 0.317 40 H C -0.204 175.236 175.328 0.186 0.000 1.046 40 H CA 0.232 56.281 56.048 0.001 0.000 1.470 40 H CB 0.494 30.182 29.762 -0.123 0.000 1.483 40 H HN 0.676 nan 8.280 nan 0.000 0.548 41 F N 1.229 120.844 119.950 -0.558 0.000 2.871 41 F HA 0.450 4.977 4.527 0.000 0.000 0.344 41 F C -0.625 174.990 175.800 -0.309 0.000 1.078 41 F CA -0.587 57.259 58.000 -0.257 0.000 1.149 41 F CB 0.058 38.948 39.000 -0.184 0.000 1.087 41 F HN 0.453 nan 8.300 nan 0.000 0.557 42 c N 0.232 118.093 118.600 -1.231 0.000 3.295 42 c HA 0.779 5.349 4.570 0.000 0.000 0.341 42 c C 0.575 174.339 174.090 -0.544 0.000 1.418 42 c CA -0.510 55.383 56.329 -0.726 0.000 1.240 42 c CB 1.164 43.214 42.510 -0.767 0.000 1.562 42 c HN 0.662 nan 8.230 nan 0.000 0.457 43 G N -0.568 108.136 108.800 -0.159 0.000 2.887 43 G HA2 0.881 4.841 3.960 0.000 0.000 0.277 43 G HA3 0.881 4.841 3.960 0.000 0.000 0.277 43 G C -0.487 174.384 174.900 -0.048 0.000 1.346 43 G CA -0.006 45.113 45.100 0.032 0.000 1.058 43 G HN 1.605 nan 8.290 nan 0.000 0.535 44 G N -1.750 107.069 108.800 0.033 0.000 2.489 44 G HA2 0.508 4.468 3.960 0.000 0.000 0.291 44 G HA3 0.508 4.468 3.960 0.000 0.000 0.291 44 G C -1.284 173.672 174.900 0.094 0.000 1.487 44 G CA -0.300 44.818 45.100 0.031 0.000 0.795 44 G HN 0.870 nan 8.290 nan 0.000 0.513 45 S N -0.432 115.334 115.700 0.111 0.000 2.482 45 S HA 0.569 5.040 4.470 0.000 0.000 0.303 45 S C -0.591 174.094 174.600 0.142 0.000 1.091 45 S CA -0.591 57.709 58.200 0.168 0.000 1.057 45 S CB 1.771 65.059 63.200 0.147 0.000 1.031 45 S HN 0.729 nan 8.310 nan 0.000 0.485 46 L N 3.863 125.188 121.223 0.169 0.000 2.315 46 L HA 0.408 4.748 4.340 0.000 0.000 0.283 46 L C 0.459 177.401 176.870 0.120 0.000 1.089 46 L CA 0.363 55.285 54.840 0.136 0.000 0.833 46 L CB -0.268 41.870 42.059 0.131 0.000 1.170 46 L HN 0.800 nan 8.230 nan 0.000 0.442 47 I N 4.480 125.120 120.570 0.116 0.000 3.228 47 I HA 0.062 4.232 4.170 0.000 0.000 0.279 47 I C 0.182 176.350 176.117 0.085 0.000 1.221 47 I CA 0.206 61.556 61.300 0.084 0.000 1.458 47 I CB -0.100 37.947 38.000 0.078 0.000 1.105 47 I HN 0.835 nan 8.210 nan 0.000 0.445 48 N N -1.458 117.313 118.700 0.118 0.000 4.455 48 N HA -0.102 4.638 4.740 0.000 0.000 0.204 48 N C 0.444 176.024 175.510 0.118 0.000 1.182 48 N CA 0.341 53.455 53.050 0.107 0.000 0.916 48 N CB 0.633 39.182 38.487 0.103 0.000 1.543 48 N HN -0.056 nan 8.380 nan 0.000 0.536 49 S N 1.297 117.048 115.700 0.085 0.000 2.642 49 S HA -0.418 4.053 4.470 0.000 0.000 0.330 49 S C 1.189 175.814 174.600 0.042 0.000 1.309 49 S CA 2.393 60.630 58.200 0.061 0.000 1.141 49 S CB -0.752 62.478 63.200 0.051 0.000 1.210 49 S HN 0.783 nan 8.310 nan 0.000 0.440 50 Q N -1.127 118.709 119.800 0.059 0.000 2.352 50 Q HA 0.272 4.612 4.340 0.000 0.000 0.212 50 Q C -0.594 175.293 176.000 -0.189 0.000 0.888 50 Q CA -0.198 55.563 55.803 -0.070 0.000 0.934 50 Q CB 0.486 29.153 28.738 -0.118 0.000 1.093 50 Q HN 0.699 nan 8.270 nan 0.000 0.523 51 W N -0.092 121.205 121.300 -0.005 0.000 2.627 51 W HA 0.544 5.204 4.660 0.000 0.000 0.339 51 W C -0.840 175.680 176.519 0.002 0.000 1.058 51 W CA -0.613 56.727 57.345 -0.009 0.000 1.223 51 W CB 1.399 30.843 29.460 -0.026 0.000 1.389 51 W HN -0.384 nan 8.180 nan 0.000 0.541 52 V N 3.427 123.491 119.914 0.251 0.000 2.638 52 V HA 0.433 4.553 4.120 0.000 0.000 0.306 52 V C -0.859 175.343 176.094 0.180 0.000 1.052 52 V CA -1.167 61.227 62.300 0.157 0.000 0.885 52 V CB 1.568 33.433 31.823 0.070 0.000 0.999 52 V HN 0.328 nan 8.190 nan 0.000 0.424 53 V N 4.231 124.231 119.914 0.143 0.000 2.472 53 V HA 0.889 5.009 4.120 0.000 0.000 0.290 53 V C -0.002 176.143 176.094 0.085 0.000 1.037 53 V CA 0.541 62.921 62.300 0.133 0.000 0.908 53 V CB 1.881 33.774 31.823 0.117 0.000 0.985 53 V HN 1.044 nan 8.190 nan 0.000 0.454 54 S N 3.941 119.680 115.700 0.064 0.000 2.672 54 S HA 0.788 5.258 4.470 0.000 0.000 0.271 54 S C -0.560 174.005 174.600 -0.058 0.000 1.171 54 S CA -0.085 58.111 58.200 -0.007 0.000 0.817 54 S CB 1.599 64.772 63.200 -0.045 0.000 1.150 54 S HN 1.566 nan 8.310 nan 0.000 0.478 55 A N 1.150 123.880 122.820 -0.151 0.000 2.454 55 A HA 0.597 4.917 4.320 0.000 0.000 0.260 55 A C 1.347 178.749 177.584 -0.303 0.000 1.106 55 A CA 0.418 52.297 52.037 -0.262 0.000 0.780 55 A CB -0.217 18.500 19.000 -0.471 0.000 1.044 55 A HN 1.366 nan 8.150 nan 0.000 0.498 56 A N 2.057 124.683 122.820 -0.323 0.000 1.978 56 A HA -0.180 4.140 4.320 0.000 0.000 0.220 56 A C 1.749 179.095 177.584 -0.396 0.000 1.170 56 A CA 1.734 53.536 52.037 -0.391 0.000 0.636 56 A CB -0.926 17.655 19.000 -0.698 0.000 0.810 56 A HN 1.102 nan 8.150 nan 0.000 0.448 57 H N -2.524 116.307 119.070 -0.398 0.000 2.563 57 H HA 0.030 4.586 4.556 0.000 0.000 0.272 57 H C 1.047 176.405 175.328 0.049 0.000 1.005 57 H CA 1.056 57.023 56.048 -0.135 0.000 1.171 57 H CB -0.578 29.165 29.762 -0.032 0.000 1.351 57 H HN 0.390 nan 8.280 nan 0.000 0.602 58 c N 1.163 119.655 118.600 -0.179 0.000 2.754 58 c HA 0.109 4.679 4.570 0.000 0.000 0.276 58 c C 0.649 174.864 174.090 0.207 0.000 1.264 58 c CA -0.689 55.659 56.329 0.032 0.000 1.700 58 c CB -2.217 40.190 42.510 -0.172 0.000 1.885 58 c HN 0.558 nan 8.230 nan 0.000 0.607 59 Y N 2.856 123.182 120.300 0.042 0.000 2.511 59 Y HA 0.352 4.902 4.550 0.000 0.000 0.332 59 Y C 0.366 176.300 175.900 0.056 0.000 1.177 59 Y CA 0.924 59.058 58.100 0.057 0.000 1.422 59 Y CB 0.114 38.592 38.460 0.030 0.000 1.271 59 Y HN 0.222 nan 8.280 nan 0.000 0.550 60 K N 2.737 122.701 120.400 -0.728 0.000 2.556 60 K HA 0.328 4.648 4.320 0.000 0.000 0.274 60 K C -1.219 174.931 176.600 -0.749 0.000 0.966 60 K CA -0.954 55.004 56.287 -0.550 0.000 0.865 60 K CB 1.882 34.092 32.500 -0.484 0.000 1.444 60 K HN 0.674 nan 8.250 nan 0.000 0.433 61 S N -0.067 115.391 115.700 -0.404 0.000 2.528 61 S HA 0.401 4.871 4.470 0.000 0.000 0.277 61 S C 0.640 175.111 174.600 -0.216 0.000 1.297 61 S CA -0.003 58.043 58.200 -0.257 0.000 1.052 61 S CB 0.826 63.971 63.200 -0.092 0.000 0.917 61 S HN 0.903 nan 8.310 nan 0.000 0.492 62 G N 3.030 111.731 108.800 -0.165 0.000 2.325 62 G HA2 -0.212 3.748 3.960 0.000 0.000 0.274 62 G HA3 -0.212 3.748 3.960 0.000 0.000 0.274 62 G C -0.196 174.631 174.900 -0.123 0.000 0.921 62 G CA -0.110 44.920 45.100 -0.118 0.000 1.340 62 G HN 0.825 nan 8.290 nan 0.000 0.447 63 I N 0.351 120.853 120.570 -0.112 0.000 2.577 63 I HA 0.354 4.524 4.170 0.000 0.000 0.300 63 I C 0.702 176.795 176.117 -0.039 0.000 0.990 63 I CA -0.407 60.864 61.300 -0.048 0.000 1.283 63 I CB 1.380 39.377 38.000 -0.004 0.000 1.411 63 I HN 0.354 nan 8.210 nan 0.000 0.515 64 Q N 4.010 123.797 119.800 -0.022 0.000 2.330 64 Q HA 0.474 4.814 4.340 0.000 0.000 0.269 64 Q C -1.306 174.649 176.000 -0.075 0.000 1.022 64 Q CA -0.768 55.018 55.803 -0.028 0.000 0.796 64 Q CB 2.938 31.686 28.738 0.017 0.000 1.271 64 Q HN 0.381 nan 8.270 nan 0.000 0.450 65 V N 2.958 122.820 119.914 -0.086 0.000 2.432 65 V HA 0.353 4.473 4.120 0.000 0.000 0.275 65 V C 0.016 175.996 176.094 -0.189 0.000 1.043 65 V CA -0.482 61.742 62.300 -0.125 0.000 0.925 65 V CB 0.944 32.716 31.823 -0.086 0.000 0.985 65 V HN 0.623 nan 8.190 nan 0.000 0.466 66 R N 4.646 124.979 120.500 -0.279 0.000 2.239 66 R HA 0.601 4.941 4.340 0.000 0.000 0.332 66 R C -1.126 175.043 176.300 -0.218 0.000 0.988 66 R CA -0.556 55.284 56.100 -0.434 0.000 0.859 66 R CB 1.089 30.986 30.300 -0.670 0.000 1.148 66 R HN 0.518 nan 8.270 nan 0.000 0.482 70 E N 0.155 120.429 120.200 0.124 0.000 2.343 70 E HA 0.349 4.699 4.350 0.000 0.000 0.269 70 E C 0.246 177.027 176.600 0.301 0.000 1.047 70 E CA -0.165 56.338 56.400 0.172 0.000 0.874 70 E CB 2.621 32.381 29.700 0.100 0.000 1.033 70 E HN 0.322 nan 8.360 nan 0.000 0.409 71 D N 0.732 121.276 120.400 0.240 0.000 3.239 71 D HA -0.045 4.595 4.640 0.000 0.000 0.265 71 D C -0.175 176.312 176.300 0.312 0.000 1.442 71 D CA -0.101 54.030 54.000 0.219 0.000 1.178 71 D CB 0.490 41.357 40.800 0.111 0.000 1.198 71 D HN 0.258 nan 8.370 nan 0.000 0.366 72 N N 0.631 119.437 118.700 0.176 0.000 2.400 72 N HA 0.179 4.919 4.740 0.000 0.000 0.288 72 N C -0.345 175.148 175.510 -0.029 0.000 1.024 72 N CA -0.397 52.729 53.050 0.126 0.000 0.894 72 N CB 1.490 40.023 38.487 0.076 0.000 1.173 72 N HN 0.196 nan 8.380 nan 0.000 0.487 73 I N 1.223 121.662 120.570 -0.218 0.000 3.731 73 I HA 0.360 4.530 4.170 0.000 0.000 0.316 73 I C 0.034 176.035 176.117 -0.193 0.000 1.395 73 I CA -0.030 61.017 61.300 -0.421 0.000 1.294 73 I CB -0.732 36.711 38.000 -0.929 0.000 1.238 73 I HN 0.491 nan 8.210 nan 0.000 0.437 74 N N -0.867 117.789 118.700 -0.073 0.000 2.065 74 N HA 0.219 4.959 4.740 0.000 0.000 0.266 74 N C -0.328 175.195 175.510 0.021 0.000 1.109 74 N CA -0.133 52.909 53.050 -0.014 0.000 0.763 74 N CB 1.039 39.521 38.487 -0.008 0.000 1.660 74 N HN 0.122 nan 8.380 nan 0.000 0.603 75 V N 1.748 121.676 119.914 0.023 0.000 2.667 75 V HA 0.355 4.475 4.120 0.000 0.000 0.308 75 V C 0.312 176.436 176.094 0.050 0.000 1.048 75 V CA -0.846 61.476 62.300 0.036 0.000 0.928 75 V CB 2.301 34.144 31.823 0.032 0.000 1.004 75 V HN -0.142 nan 8.190 nan 0.000 0.444 76 V N 3.737 123.683 119.914 0.053 0.000 2.266 76 V HA 0.066 4.186 4.120 0.000 0.000 0.240 76 V C 0.800 176.926 176.094 0.053 0.000 1.225 76 V CA 0.093 62.432 62.300 0.066 0.000 1.237 76 V CB -0.723 31.131 31.823 0.052 0.000 1.343 76 V HN 0.794 nan 8.190 nan 0.000 0.496 77 E N 3.804 124.037 120.200 0.056 0.000 2.222 77 E HA 0.248 4.598 4.350 0.000 0.000 0.312 77 E C 1.450 178.079 176.600 0.048 0.000 1.263 77 E CA 0.684 57.114 56.400 0.051 0.000 1.356 77 E CB 0.170 29.904 29.700 0.058 0.000 1.180 77 E HN 0.809 nan 8.360 nan 0.000 0.494 78 G N 3.408 112.234 108.800 0.044 0.000 5.059 78 G HA2 -0.348 3.612 3.960 0.000 0.000 0.336 78 G HA3 -0.348 3.612 3.960 0.000 0.000 0.336 78 G C 0.488 175.416 174.900 0.047 0.000 1.364 78 G CA 0.052 45.176 45.100 0.040 0.000 1.020 78 G HN 0.492 nan 8.290 nan 0.000 0.807 79 N N 2.898 121.626 118.700 0.047 0.000 2.416 79 N HA 0.437 5.177 4.740 0.000 0.000 0.265 79 N C -0.603 174.947 175.510 0.066 0.000 1.195 79 N CA 0.561 53.641 53.050 0.050 0.000 0.943 79 N CB 1.484 39.996 38.487 0.041 0.000 1.115 79 N HN 0.537 nan 8.380 nan 0.000 0.481 80 E N 1.719 121.973 120.200 0.091 0.000 2.283 80 E HA 0.230 4.580 4.350 0.000 0.000 0.258 80 E C -1.386 175.332 176.600 0.197 0.000 0.893 80 E CA -0.396 56.104 56.400 0.166 0.000 0.798 80 E CB 1.039 30.872 29.700 0.223 0.000 1.242 80 E HN 0.327 nan 8.360 nan 0.000 0.414 81 Q N 3.490 123.382 119.800 0.154 0.000 2.533 81 Q HA 0.346 4.686 4.340 0.000 0.000 0.251 81 Q C -1.154 174.918 176.000 0.119 0.000 0.966 81 Q CA -0.556 55.339 55.803 0.154 0.000 0.714 81 Q CB 1.089 29.861 28.738 0.055 0.000 1.284 81 Q HN 0.378 nan 8.270 nan 0.000 0.478 82 F N 3.180 123.113 119.950 -0.028 0.000 2.350 82 F HA 0.465 4.992 4.527 0.000 0.000 0.365 82 F C 0.151 175.928 175.800 -0.038 0.000 1.122 82 F CA -0.684 57.294 58.000 -0.037 0.000 1.139 82 F CB 0.479 39.455 39.000 -0.039 0.000 1.220 82 F HN 0.300 nan 8.300 nan 0.000 0.499 83 I N 2.295 122.912 120.570 0.078 0.000 2.433 83 I HA 0.327 4.497 4.170 0.000 0.000 0.292 83 I C -0.035 176.081 176.117 -0.001 0.000 1.001 83 I CA -0.696 60.621 61.300 0.029 0.000 1.119 83 I CB 1.904 39.900 38.000 -0.008 0.000 1.289 83 I HN 0.390 nan 8.210 nan 0.000 0.438 84 S N 3.800 119.495 115.700 -0.008 0.000 2.585 84 S HA 0.491 4.962 4.470 0.000 0.000 0.273 84 S C 0.160 174.725 174.600 -0.059 0.000 1.339 84 S CA -0.767 57.416 58.200 -0.028 0.000 1.028 84 S CB 1.273 64.457 63.200 -0.026 0.000 0.906 84 S HN 0.710 nan 8.310 nan 0.000 0.528 85 A N 1.488 124.268 122.820 -0.068 0.000 2.252 85 A HA 0.527 4.847 4.320 0.000 0.000 0.309 85 A C 1.146 178.673 177.584 -0.094 0.000 1.285 85 A CA -0.612 51.368 52.037 -0.095 0.000 0.900 85 A CB 0.679 19.629 19.000 -0.083 0.000 1.157 85 A HN 0.738 nan 8.150 nan 0.000 0.536 86 S N 1.949 117.571 115.700 -0.130 0.000 2.336 86 S HA -0.008 4.462 4.470 0.000 0.000 0.214 86 S C 0.765 175.317 174.600 -0.080 0.000 1.032 86 S CA 1.374 59.509 58.200 -0.109 0.000 1.001 86 S CB -0.244 62.872 63.200 -0.140 0.000 0.953 86 S HN 0.668 nan 8.310 nan 0.000 0.430 87 K N 1.286 121.616 120.400 -0.116 0.000 2.221 87 K HA 0.523 4.843 4.320 0.000 0.000 0.258 87 K C -1.278 175.332 176.600 0.016 0.000 0.944 87 K CA -0.121 56.153 56.287 -0.022 0.000 0.823 87 K CB 1.977 34.482 32.500 0.008 0.000 1.113 87 K HN 0.016 nan 8.250 nan 0.000 0.431 88 S N 2.796 118.571 115.700 0.125 0.000 2.516 88 S HA 0.422 4.892 4.470 0.000 0.000 0.268 88 S C -0.252 174.533 174.600 0.308 0.000 1.251 88 S CA -0.701 57.624 58.200 0.207 0.000 1.153 88 S CB -0.210 63.105 63.200 0.191 0.000 1.009 88 S HN 0.416 nan 8.310 nan 0.000 0.479 89 I N 3.186 123.941 120.570 0.307 0.000 2.291 89 I HA 0.220 4.390 4.170 0.000 0.000 0.292 89 I C 0.023 176.354 176.117 0.357 0.000 1.064 89 I CA -0.487 61.004 61.300 0.317 0.000 1.269 89 I CB 0.641 38.846 38.000 0.342 0.000 1.418 89 I HN 0.216 nan 8.210 nan 0.000 0.485 90 V N 5.900 125.947 119.914 0.222 0.000 2.732 90 V HA 0.037 4.157 4.120 0.000 0.000 0.297 90 V C 0.703 176.869 176.094 0.120 0.000 1.060 90 V CA -0.491 61.893 62.300 0.141 0.000 1.038 90 V CB 1.043 32.849 31.823 -0.028 0.000 1.003 90 V HN 0.590 nan 8.190 nan 0.000 0.481 91 H N 7.478 126.461 119.070 -0.145 0.000 2.929 91 H HA 0.077 4.633 4.556 0.000 0.000 0.317 91 H C -1.530 173.681 175.328 -0.196 0.000 1.031 91 H CA -1.431 54.327 56.048 -0.485 0.000 1.466 91 H CB 1.588 30.905 29.762 -0.742 0.000 1.482 91 H HN 0.408 nan 8.280 nan 0.000 0.561 92 P HA -0.069 nan 4.420 nan 0.000 0.234 92 P C 0.066 177.328 177.300 -0.064 0.000 1.162 92 P CA 0.692 63.653 63.100 -0.231 0.000 0.759 92 P CB 0.413 31.957 31.700 -0.259 0.000 0.813 93 S N -2.560 113.238 115.700 0.163 0.000 2.993 93 S HA 0.076 4.546 4.470 0.000 0.000 0.257 93 S C 0.044 174.723 174.600 0.132 0.000 0.997 93 S CA -0.582 57.711 58.200 0.154 0.000 1.191 93 S CB -0.540 62.779 63.200 0.198 0.000 1.143 93 S HN 0.223 nan 8.310 nan 0.000 0.655 94 Y N 3.720 124.067 120.300 0.078 0.000 2.721 94 Y HA 0.175 4.725 4.550 0.000 0.000 0.329 94 Y C 0.188 176.073 175.900 -0.024 0.000 1.211 94 Y CA 0.197 58.287 58.100 -0.016 0.000 1.512 94 Y CB 0.299 38.744 38.460 -0.026 0.000 1.249 94 Y HN 0.113 nan 8.280 nan 0.000 0.549 95 N N 4.408 122.761 118.700 -0.579 0.000 2.457 95 N HA 0.015 4.755 4.740 0.000 0.000 0.250 95 N C 0.461 175.466 175.510 -0.842 0.000 0.982 95 N CA 0.271 52.961 53.050 -0.601 0.000 0.941 95 N CB 1.379 39.705 38.487 -0.270 0.000 1.120 95 N HN 0.910 nan 8.380 nan 0.000 0.505 96 S N 3.296 118.458 115.700 -0.897 0.000 2.465 96 S HA -0.122 4.348 4.470 0.000 0.000 0.241 96 S C 1.027 175.486 174.600 -0.235 0.000 1.000 96 S CA 0.862 58.772 58.200 -0.483 0.000 0.964 96 S CB -0.006 63.054 63.200 -0.233 0.000 0.763 96 S HN 0.550 nan 8.310 nan 0.000 0.512 97 N N 1.701 120.250 118.700 -0.252 0.000 2.322 97 N HA 0.025 4.765 4.740 0.000 0.000 0.186 97 N C 2.069 177.438 175.510 -0.236 0.000 1.037 97 N CA 1.919 54.849 53.050 -0.199 0.000 0.869 97 N CB -0.994 37.397 38.487 -0.161 0.000 1.036 97 N HN 0.680 nan 8.380 nan 0.000 0.439 98 T N -0.934 113.485 114.554 -0.224 0.000 3.023 98 T HA 0.095 4.445 4.350 0.000 0.000 0.266 98 T C 0.871 175.396 174.700 -0.291 0.000 1.093 98 T CA 0.333 62.289 62.100 -0.240 0.000 1.129 98 T CB -0.281 68.501 68.868 -0.145 0.000 0.899 98 T HN 0.237 nan 8.240 nan 0.000 0.491 99 L N 0.200 121.312 121.223 -0.185 0.000 3.898 99 L HA -0.145 4.195 4.340 0.000 0.000 0.407 99 L C -0.038 176.885 176.870 0.088 0.000 1.207 99 L CA 0.019 54.849 54.840 -0.017 0.000 0.931 99 L CB -2.422 39.465 42.059 -0.287 0.000 2.014 99 L HN 0.409 nan 8.230 nan 0.000 0.858 100 N N 1.724 120.452 118.700 0.046 0.000 2.499 100 N HA 0.281 5.021 4.740 0.000 0.000 0.281 100 N C 0.765 176.335 175.510 0.100 0.000 1.098 100 N CA 0.293 53.391 53.050 0.079 0.000 0.979 100 N CB 0.495 38.999 38.487 0.030 0.000 1.121 100 N HN 0.246 nan 8.380 nan 0.000 0.466 101 N N 1.088 119.830 118.700 0.069 0.000 2.815 101 N HA -0.223 4.517 4.740 0.000 0.000 0.249 101 N C -1.261 174.143 175.510 -0.176 0.000 1.114 101 N CA 0.460 53.416 53.050 -0.157 0.000 0.717 101 N CB -1.207 37.122 38.487 -0.264 0.000 1.074 101 N HN 0.705 nan 8.380 nan 0.000 0.555 102 D N 1.398 121.771 120.400 -0.046 0.000 2.540 102 D HA 0.349 4.989 4.640 0.000 0.000 0.237 102 D C -0.087 176.064 176.300 -0.248 0.000 1.181 102 D CA 0.343 54.284 54.000 -0.099 0.000 1.119 102 D CB -0.216 40.636 40.800 0.086 0.000 1.119 102 D HN 0.430 nan 8.370 nan 0.000 0.498 103 I N 2.686 123.049 120.570 -0.344 0.000 2.692 103 I HA 0.386 4.556 4.170 0.000 0.000 0.293 103 I C -1.589 174.469 176.117 -0.099 0.000 1.200 103 I CA -0.838 60.297 61.300 -0.275 0.000 1.036 103 I CB 1.541 39.236 38.000 -0.509 0.000 1.258 103 I HN 0.198 nan 8.210 nan 0.000 0.421 104 M N 7.906 127.548 119.600 0.070 0.000 2.484 104 M HA 0.557 5.037 4.480 0.000 0.000 0.289 104 M C -2.295 174.183 176.300 0.297 0.000 1.206 104 M CA -0.643 54.788 55.300 0.219 0.000 0.892 104 M CB 2.321 34.988 32.600 0.113 0.000 1.712 104 M HN 0.483 nan 8.290 nan 0.000 0.462 105 L N 4.973 126.430 121.223 0.390 0.000 2.341 105 L HA 0.631 4.971 4.340 0.000 0.000 0.278 105 L C -1.071 176.036 176.870 0.395 0.000 1.005 105 L CA -0.728 54.332 54.840 0.367 0.000 0.818 105 L CB 2.132 44.344 42.059 0.255 0.000 1.259 105 L HN 0.688 nan 8.230 nan 0.000 0.418 106 I N 3.082 123.839 120.570 0.311 0.000 2.474 106 I HA 0.364 4.534 4.170 0.000 0.000 0.294 106 I C -0.297 175.724 176.117 -0.161 0.000 1.005 106 I CA -0.619 60.738 61.300 0.094 0.000 1.113 106 I CB 2.131 40.152 38.000 0.034 0.000 1.289 106 I HN 0.501 nan 8.210 nan 0.000 0.436 107 K N 7.069 127.156 120.400 -0.523 0.000 2.307 107 K HA 0.552 4.872 4.320 0.000 0.000 0.263 107 K C -1.068 175.236 176.600 -0.493 0.000 0.973 107 K CA -0.607 55.078 56.287 -1.004 0.000 0.846 107 K CB 1.134 32.763 32.500 -1.451 0.000 1.100 107 K HN 0.552 nan 8.250 nan 0.000 0.438 108 L N 4.969 125.954 121.223 -0.396 0.000 2.416 108 L HA 0.109 4.449 4.340 0.000 0.000 0.272 108 L C 1.677 178.429 176.870 -0.197 0.000 1.161 108 L CA -0.117 54.591 54.840 -0.221 0.000 0.845 108 L CB 0.821 42.789 42.059 -0.151 0.000 1.119 108 L HN 0.815 nan 8.230 nan 0.000 0.464 109 K N 1.675 121.996 120.400 -0.132 0.000 2.059 109 K HA -0.132 4.188 4.320 0.000 0.000 0.212 109 K C 0.353 176.901 176.600 -0.087 0.000 1.050 109 K CA 1.352 57.579 56.287 -0.100 0.000 0.927 109 K CB 0.182 32.644 32.500 -0.064 0.000 0.714 109 K HN 0.659 nan 8.250 nan 0.000 0.447 110 S N -0.476 115.181 115.700 -0.072 0.000 2.532 110 S HA 0.586 5.056 4.470 0.000 0.000 0.301 110 S C -1.042 173.524 174.600 -0.056 0.000 1.083 110 S CA -0.781 57.388 58.200 -0.052 0.000 1.025 110 S CB 1.912 65.095 63.200 -0.028 0.000 1.056 110 S HN 0.412 nan 8.310 nan 0.000 0.494 111 A N 1.708 124.503 122.820 -0.041 0.000 2.450 111 A HA 0.633 4.953 4.320 0.000 0.000 0.255 111 A C 0.581 178.158 177.584 -0.011 0.000 1.096 111 A CA -0.401 51.619 52.037 -0.028 0.000 0.778 111 A CB -0.303 18.692 19.000 -0.009 0.000 1.031 111 A HN 1.060 nan 8.150 nan 0.000 0.494 112 A N 2.618 125.435 122.820 -0.005 0.000 2.445 112 A HA 0.480 4.800 4.320 0.000 0.000 0.242 112 A C 0.944 178.539 177.584 0.018 0.000 1.075 112 A CA 0.288 52.331 52.037 0.008 0.000 0.777 112 A CB -0.125 18.883 19.000 0.014 0.000 1.013 112 A HN 1.843 nan 8.150 nan 0.000 0.493 113 S N 2.944 118.656 115.700 0.021 0.000 2.701 113 S HA 0.396 4.866 4.470 0.000 0.000 0.317 113 S C 0.000 174.617 174.600 0.028 0.000 1.149 113 S CA -0.534 57.680 58.200 0.023 0.000 1.052 113 S CB -0.753 62.461 63.200 0.023 0.000 1.257 113 S HN 0.489 nan 8.310 nan 0.000 0.532 114 L N 3.849 125.091 121.223 0.031 0.000 2.483 114 L HA 0.316 4.656 4.340 0.000 0.000 0.275 114 L C 0.703 177.592 176.870 0.031 0.000 1.220 114 L CA -0.028 54.833 54.840 0.036 0.000 0.833 114 L CB -0.134 41.948 42.059 0.039 0.000 1.102 114 L HN 0.944 nan 8.230 nan 0.000 0.490 115 N N -1.098 117.622 118.700 0.034 0.000 3.321 115 N HA -0.083 4.657 4.740 0.000 0.000 0.318 115 N C 0.054 175.583 175.510 0.031 0.000 1.340 115 N CA -0.018 53.050 53.050 0.029 0.000 0.824 115 N CB -0.056 38.446 38.487 0.025 0.000 1.780 115 N HN 0.315 nan 8.380 nan 0.000 0.393 116 S N -1.072 114.643 115.700 0.026 0.000 2.447 116 S HA 0.017 4.487 4.470 0.000 0.000 0.233 116 S C 1.319 175.933 174.600 0.023 0.000 1.006 116 S CA 0.535 58.750 58.200 0.026 0.000 0.957 116 S CB -0.175 63.038 63.200 0.021 0.000 0.773 116 S HN 0.490 nan 8.310 nan 0.000 0.507 117 R N 1.260 121.774 120.500 0.023 0.000 2.033 117 R HA 0.299 4.639 4.340 0.000 0.000 0.219 117 R C 0.507 176.818 176.300 0.018 0.000 1.223 117 R CA 0.539 56.650 56.100 0.019 0.000 0.971 117 R CB -1.087 29.226 30.300 0.021 0.000 0.855 117 R HN 0.349 nan 8.270 nan 0.000 0.452 118 V N 1.844 121.773 119.914 0.026 0.000 2.406 118 V HA 0.579 4.699 4.120 0.000 0.000 0.272 118 V C 0.072 176.196 176.094 0.049 0.000 1.043 118 V CA -0.669 61.651 62.300 0.033 0.000 0.915 118 V CB 0.938 32.781 31.823 0.034 0.000 0.988 118 V HN 0.415 nan 8.190 nan 0.000 0.466 119 A N 3.865 126.729 122.820 0.072 0.000 2.498 119 A HA 0.873 5.193 4.320 0.000 0.000 0.298 119 A C -0.056 177.613 177.584 0.142 0.000 1.075 119 A CA -0.531 51.563 52.037 0.095 0.000 0.714 119 A CB 1.893 20.950 19.000 0.095 0.000 1.299 119 A HN 0.916 nan 8.150 nan 0.000 0.407 120 S N 0.479 116.247 115.700 0.114 0.000 2.610 120 S HA 0.624 5.094 4.470 0.000 0.000 0.273 120 S C -0.088 174.562 174.600 0.083 0.000 1.274 120 S CA -0.379 57.887 58.200 0.110 0.000 1.023 120 S CB 0.934 64.178 63.200 0.073 0.000 0.962 120 S HN 1.219 nan 8.310 nan 0.000 0.523 121 I N 1.324 121.900 120.570 0.010 0.000 2.566 121 I HA 0.494 4.664 4.170 0.000 0.000 0.303 121 I C -0.083 175.969 176.117 -0.109 0.000 0.983 121 I CA -0.144 61.045 61.300 -0.185 0.000 1.235 121 I CB 1.733 39.390 38.000 -0.573 0.000 1.386 121 I HN 0.774 nan 8.210 nan 0.000 0.494 122 S N 6.175 121.806 115.700 -0.114 0.000 2.586 122 S HA 0.549 5.019 4.470 0.000 0.000 0.274 122 S C -0.208 174.353 174.600 -0.064 0.000 1.281 122 S CA -0.673 57.487 58.200 -0.066 0.000 1.035 122 S CB 0.763 63.933 63.200 -0.051 0.000 0.962 122 S HN 0.501 nan 8.310 nan 0.000 0.512 123 L N 3.906 125.107 121.223 -0.037 0.000 2.418 123 L HA 0.379 4.719 4.340 0.000 0.000 0.265 123 L C -1.743 175.114 176.870 -0.021 0.000 1.143 123 L CA -1.829 52.999 54.840 -0.020 0.000 0.809 123 L CB 0.401 42.456 42.059 -0.006 0.000 1.124 123 L HN 0.396 nan 8.230 nan 0.000 0.456 124 P HA 0.188 nan 4.420 nan 0.000 0.276 124 P C -0.802 176.491 177.300 -0.013 0.000 1.252 124 P CA -0.314 62.775 63.100 -0.019 0.000 0.802 124 P CB 1.269 32.959 31.700 -0.017 0.000 1.035 128 c N 2.587 121.151 118.600 -0.059 0.000 2.657 128 c HA 0.606 5.176 4.570 0.000 0.000 0.420 128 c C 1.507 175.524 174.090 -0.121 0.000 1.323 128 c CA -0.466 55.808 56.329 -0.091 0.000 1.894 128 c CB -0.885 41.572 42.510 -0.087 0.000 2.681 128 c HN 0.978 nan 8.230 nan 0.000 0.613 129 A N 4.076 126.787 122.820 -0.182 0.000 2.492 129 A HA 0.438 4.759 4.320 0.000 0.000 0.254 129 A C 0.682 178.154 177.584 -0.188 0.000 1.091 129 A CA 0.083 52.005 52.037 -0.192 0.000 0.768 129 A CB 0.107 18.952 19.000 -0.258 0.000 1.028 129 A HN 0.937 nan 8.150 nan 0.000 0.498 133 G N 0.453 109.221 108.800 -0.053 0.000 2.259 133 G HA2 -0.061 3.899 3.960 0.000 0.000 0.217 133 G HA3 -0.061 3.899 3.960 0.000 0.000 0.217 133 G C 0.525 175.399 174.900 -0.044 0.000 1.001 133 G CA 0.468 45.547 45.100 -0.035 0.000 0.627 133 G HN 1.727 nan 8.290 nan 0.000 0.501 134 T N 2.074 116.585 114.554 -0.071 0.000 2.902 134 T HA 0.370 4.720 4.350 0.000 0.000 0.301 134 T C 0.321 174.980 174.700 -0.068 0.000 1.012 134 T CA 0.561 62.615 62.100 -0.075 0.000 1.151 134 T CB 1.379 70.181 68.868 -0.111 0.000 0.946 134 T HN 0.455 nan 8.240 nan 0.000 0.542 135 Q N 1.625 121.400 119.800 -0.042 0.000 2.267 135 Q HA 0.416 4.756 4.340 0.000 0.000 0.255 135 Q C -0.948 175.033 176.000 -0.032 0.000 0.923 135 Q CA -0.538 55.250 55.803 -0.025 0.000 0.925 135 Q CB 0.459 29.200 28.738 0.005 0.000 1.195 135 Q HN 0.799 nan 8.270 nan 0.000 0.417 136 c N 2.528 121.107 118.600 -0.036 0.000 3.108 136 c HA 0.655 5.225 4.570 0.000 0.000 0.321 136 c C -1.117 172.970 174.090 -0.005 0.000 1.357 136 c CA -0.974 55.334 56.329 -0.034 0.000 1.562 136 c CB 1.253 43.720 42.510 -0.071 0.000 2.003 136 c HN 0.820 nan 8.230 nan 0.000 0.460 137 L N 1.902 123.131 121.223 0.010 0.000 2.343 137 L HA 0.711 5.051 4.340 0.000 0.000 0.278 137 L C -0.876 176.004 176.870 0.017 0.000 0.996 137 L CA -0.088 54.775 54.840 0.038 0.000 0.831 137 L CB 0.406 42.513 42.059 0.080 0.000 1.232 137 L HN 0.587 nan 8.230 nan 0.000 0.413 138 I N 4.062 124.626 120.570 -0.010 0.000 2.437 138 I HA 0.670 4.840 4.170 0.000 0.000 0.298 138 I C -0.018 176.075 176.117 -0.040 0.000 0.984 138 I CA -0.306 60.988 61.300 -0.010 0.000 1.214 138 I CB 1.854 39.853 38.000 -0.001 0.000 1.365 138 I HN 0.766 nan 8.210 nan 0.000 0.469 139 S N 3.165 118.838 115.700 -0.046 0.000 2.588 139 S HA 0.994 5.464 4.470 0.000 0.000 0.275 139 S C -0.581 173.926 174.600 -0.156 0.000 1.130 139 S CA -0.634 57.472 58.200 -0.156 0.000 0.855 139 S CB 2.390 65.456 63.200 -0.224 0.000 1.116 139 S HN 1.110 nan 8.310 nan 0.000 0.472 140 G N -0.289 108.347 108.800 -0.274 0.000 2.349 140 G HA2 0.421 4.381 3.960 0.000 0.000 0.294 140 G HA3 0.421 4.381 3.960 0.000 0.000 0.294 140 G C -1.302 173.425 174.900 -0.288 0.000 1.380 140 G CA -0.695 44.282 45.100 -0.205 0.000 0.811 140 G HN 0.633 nan 8.290 nan 0.000 0.519 141 W N 0.892 122.154 121.300 -0.063 0.000 3.005 141 W HA 0.340 5.000 4.660 0.000 0.000 0.374 141 W C 1.266 177.781 176.519 -0.007 0.000 1.076 141 W CA 0.016 57.276 57.345 -0.141 0.000 1.794 141 W CB 0.786 29.988 29.460 -0.430 0.000 1.113 141 W HN 0.839 nan 8.180 nan 0.000 0.584 142 G N 1.553 110.523 108.800 0.283 0.000 2.744 142 G HA2 -0.154 3.806 3.960 0.000 0.000 0.257 142 G HA3 -0.154 3.806 3.960 0.000 0.000 0.257 142 G C 0.190 175.232 174.900 0.236 0.000 1.244 142 G CA -0.246 45.073 45.100 0.364 0.000 0.916 142 G HN -0.013 nan 8.290 nan 0.000 0.564 143 N N -1.071 117.660 118.700 0.052 0.000 2.345 143 N HA -0.015 4.725 4.740 0.000 0.000 0.243 143 N C 1.644 177.064 175.510 -0.150 0.000 1.246 143 N CA 0.888 53.685 53.050 -0.422 0.000 0.863 143 N CB 0.872 38.996 38.487 -0.605 0.000 1.096 143 N HN 0.488 nan 8.380 nan 0.000 0.446 144 T N -0.442 114.022 114.554 -0.149 0.000 3.034 144 T HA 0.180 4.530 4.350 0.000 0.000 0.248 144 T C 0.520 175.185 174.700 -0.060 0.000 1.040 144 T CA 0.213 62.273 62.100 -0.067 0.000 1.107 144 T CB 0.091 68.935 68.868 -0.039 0.000 0.932 144 T HN 0.334 nan 8.240 nan 0.000 0.474 145 K N 2.323 122.669 120.400 -0.089 0.000 2.270 145 K HA 0.341 4.661 4.320 0.000 0.000 0.276 145 K C 1.286 177.858 176.600 -0.047 0.000 1.023 145 K CA 0.124 56.376 56.287 -0.059 0.000 0.955 145 K CB 1.248 33.711 32.500 -0.062 0.000 0.975 145 K HN 0.322 nan 8.250 nan 0.000 0.471 146 S N 0.704 116.392 115.700 -0.019 0.000 2.357 146 S HA -0.058 4.412 4.470 0.000 0.000 0.221 146 S C 0.634 175.232 174.600 -0.004 0.000 1.031 146 S CA 0.353 58.551 58.200 -0.003 0.000 0.982 146 S CB 0.204 63.410 63.200 0.010 0.000 0.853 146 S HN 0.382 nan 8.310 nan 0.000 0.458 147 S N 1.318 117.014 115.700 -0.007 0.000 2.594 147 S HA 0.729 5.199 4.470 0.000 0.000 0.322 147 S C 0.070 174.662 174.600 -0.013 0.000 1.085 147 S CA -0.214 57.984 58.200 -0.004 0.000 1.116 147 S CB 0.837 64.038 63.200 0.003 0.000 0.979 147 S HN 1.094 nan 8.310 nan 0.000 0.465 148 G N 2.092 110.881 108.800 -0.018 0.000 2.539 148 G HA2 0.067 4.027 3.960 0.000 0.000 0.686 148 G HA3 0.067 4.027 3.960 0.000 0.000 0.686 148 G C -0.569 174.291 174.900 -0.067 0.000 1.258 148 G CA -0.675 44.410 45.100 -0.025 0.000 0.846 148 G HN 0.862 nan 8.290 nan 0.000 0.647 149 T N -1.550 112.964 114.554 -0.066 0.000 2.756 149 T HA 0.698 5.048 4.350 0.000 0.000 0.290 149 T C 0.151 174.762 174.700 -0.147 0.000 0.985 149 T CA 0.071 62.073 62.100 -0.164 0.000 0.955 149 T CB 1.808 70.672 68.868 -0.006 0.000 0.930 149 T HN 1.746 nan 8.240 nan 0.000 0.451 150 S N 3.124 118.666 115.700 -0.263 0.000 2.279 150 S HA 0.359 4.829 4.470 0.000 0.000 0.176 150 S C -1.231 173.270 174.600 -0.166 0.000 1.554 150 S CA -0.752 57.375 58.200 -0.121 0.000 1.242 150 S CB -0.226 62.930 63.200 -0.073 0.000 1.163 150 S HN 0.638 nan 8.310 nan 0.000 0.449 151 Y N 4.602 124.928 120.300 0.044 0.000 2.436 151 Y HA 0.322 4.872 4.550 0.000 0.000 0.343 151 Y C -1.441 174.490 175.900 0.052 0.000 1.008 151 Y CA -1.617 56.515 58.100 0.054 0.000 1.241 151 Y CB 0.373 38.869 38.460 0.059 0.000 1.153 151 Y HN 0.457 nan 8.280 nan 0.000 0.521 152 P HA 0.060 nan 4.420 nan 0.000 0.272 152 P C -0.411 177.006 177.300 0.195 0.000 1.223 152 P CA -0.092 63.097 63.100 0.149 0.000 0.784 152 P CB 1.613 33.379 31.700 0.110 0.000 0.923 153 D N -0.230 120.263 120.400 0.154 0.000 2.240 153 D HA -0.021 4.619 4.640 0.000 0.000 0.206 153 D C 0.571 177.029 176.300 0.264 0.000 0.963 153 D CA 0.786 54.869 54.000 0.139 0.000 0.863 153 D CB 0.063 40.914 40.800 0.085 0.000 0.973 153 D HN 0.264 nan 8.370 nan 0.000 0.501 154 V N -0.381 119.681 119.914 0.245 0.000 2.713 154 V HA 0.409 4.529 4.120 0.000 0.000 0.307 154 V C 0.036 176.164 176.094 0.057 0.000 1.052 154 V CA -1.362 61.078 62.300 0.232 0.000 0.967 154 V CB 1.569 33.447 31.823 0.092 0.000 1.019 154 V HN -0.079 nan 8.190 nan 0.000 0.459 155 L N 3.502 124.595 121.223 -0.216 0.000 2.455 155 L HA 0.374 4.714 4.340 0.000 0.000 0.272 155 L C 0.226 176.831 176.870 -0.441 0.000 1.174 155 L CA 0.729 55.102 54.840 -0.779 0.000 0.869 155 L CB -0.045 41.523 42.059 -0.818 0.000 1.130 155 L HN 0.731 nan 8.230 nan 0.000 0.474 156 K N 4.072 124.202 120.400 -0.449 0.000 2.156 156 K HA 0.518 4.838 4.320 0.000 0.000 0.254 156 K C -1.037 175.290 176.600 -0.455 0.000 0.950 156 K CA -0.427 55.642 56.287 -0.363 0.000 0.849 156 K CB 1.671 34.034 32.500 -0.228 0.000 1.100 156 K HN 0.600 nan 8.250 nan 0.000 0.434 157 c N 1.732 119.920 118.600 -0.686 0.000 2.614 157 c HA 0.677 5.247 4.570 0.000 0.000 0.320 157 c C -1.003 172.716 174.090 -0.619 0.000 1.200 157 c CA -0.806 55.083 56.329 -0.734 0.000 1.700 157 c CB 1.259 43.151 42.510 -1.030 0.000 2.275 157 c HN 0.719 nan 8.230 nan 0.000 0.492 158 L N 3.204 124.310 121.223 -0.197 0.000 2.516 158 L HA 0.515 4.855 4.340 0.000 0.000 0.267 158 L C -1.106 175.839 176.870 0.125 0.000 0.957 158 L CA -0.248 54.620 54.840 0.047 0.000 0.860 158 L CB 1.132 43.220 42.059 0.047 0.000 1.265 158 L HN 0.491 nan 8.230 nan 0.000 0.403 159 K N 4.011 124.550 120.400 0.231 0.000 2.234 159 K HA 0.873 5.193 4.320 0.000 0.000 0.282 159 K C -0.653 176.049 176.600 0.170 0.000 1.039 159 K CA -0.216 56.177 56.287 0.178 0.000 0.928 159 K CB 1.597 34.210 32.500 0.187 0.000 1.039 159 K HN 0.761 nan 8.250 nan 0.000 0.470 160 A N 4.428 127.271 122.820 0.040 0.000 2.589 160 A HA 0.581 4.901 4.320 0.000 0.000 0.296 160 A C -2.820 174.679 177.584 -0.141 0.000 1.062 160 A CA -1.199 50.751 52.037 -0.144 0.000 0.686 160 A CB 1.920 20.758 19.000 -0.270 0.000 1.282 160 A HN 0.425 nan 8.150 nan 0.000 0.404 161 P HA 0.561 nan 4.420 nan 0.000 0.281 161 P C -0.700 176.537 177.300 -0.105 0.000 1.264 161 P CA -0.501 62.539 63.100 -0.100 0.000 0.824 161 P CB 1.048 32.718 31.700 -0.049 0.000 1.092 162 I N 1.497 122.018 120.570 -0.083 0.000 2.352 162 I HA 0.143 4.314 4.170 0.000 0.000 0.290 162 I C 0.875 176.978 176.117 -0.023 0.000 1.036 162 I CA -0.535 60.729 61.300 -0.061 0.000 1.336 162 I CB 0.227 38.109 38.000 -0.197 0.000 1.407 162 I HN 0.087 nan 8.210 nan 0.000 0.497 163 L N 5.246 126.490 121.223 0.035 0.000 2.466 163 L HA 0.260 4.600 4.340 0.000 0.000 0.257 163 L C 0.718 177.612 176.870 0.040 0.000 1.189 163 L CA -0.592 54.269 54.840 0.035 0.000 0.813 163 L CB 0.605 42.696 42.059 0.054 0.000 1.118 163 L HN 0.615 nan 8.230 nan 0.000 0.471 164 S N -1.170 114.548 115.700 0.031 0.000 2.531 164 S HA -0.023 4.447 4.470 0.000 0.000 0.279 164 S C 0.589 175.218 174.600 0.049 0.000 1.305 164 S CA -0.631 57.586 58.200 0.028 0.000 1.058 164 S CB 1.154 64.366 63.200 0.020 0.000 0.899 164 S HN 0.732 nan 8.310 nan 0.000 0.493 165 D N 3.135 123.565 120.400 0.050 0.000 2.254 165 D HA -0.223 4.417 4.640 0.000 0.000 0.201 165 D C 1.898 178.237 176.300 0.065 0.000 0.998 165 D CA 2.118 56.159 54.000 0.068 0.000 0.885 165 D CB -0.175 40.658 40.800 0.054 0.000 0.915 165 D HN 0.671 nan 8.370 nan 0.000 0.460 166 S N -1.114 114.615 115.700 0.048 0.000 2.338 166 S HA -0.138 4.332 4.470 0.000 0.000 0.218 166 S C 2.199 176.826 174.600 0.045 0.000 1.032 166 S CA 1.164 59.389 58.200 0.042 0.000 0.999 166 S CB -0.752 62.466 63.200 0.029 0.000 0.905 166 S HN 0.189 nan 8.310 nan 0.000 0.439 167 S N 1.018 116.742 115.700 0.041 0.000 2.383 167 S HA -0.158 4.312 4.470 0.000 0.000 0.229 167 S C 2.138 176.769 174.600 0.051 0.000 1.030 167 S CA 1.043 59.264 58.200 0.036 0.000 1.002 167 S CB -1.098 62.122 63.200 0.034 0.000 0.829 167 S HN 0.691 nan 8.310 nan 0.000 0.467 168 c N 2.131 120.780 118.600 0.082 0.000 2.491 168 c HA -0.087 4.483 4.570 0.000 0.000 0.283 168 c C 2.601 176.784 174.090 0.154 0.000 1.238 168 c CA 1.061 57.470 56.329 0.133 0.000 1.735 168 c CB -1.093 41.496 42.510 0.132 0.000 2.080 168 c HN 0.556 nan 8.230 nan 0.000 0.463 169 K N 0.909 121.384 120.400 0.124 0.000 2.113 169 K HA -0.162 4.158 4.320 0.000 0.000 0.208 169 K C 2.190 178.845 176.600 0.092 0.000 1.047 169 K CA 2.028 58.390 56.287 0.124 0.000 0.928 169 K CB -0.244 32.312 32.500 0.093 0.000 0.716 169 K HN 0.755 nan 8.250 nan 0.000 0.446 170 S N 1.025 116.756 115.700 0.052 0.000 2.356 170 S HA -0.156 4.314 4.470 0.000 0.000 0.223 170 S C 2.317 176.900 174.600 -0.029 0.000 1.032 170 S CA 1.025 59.235 58.200 0.016 0.000 1.005 170 S CB -0.452 62.751 63.200 0.005 0.000 0.867 170 S HN 0.332 nan 8.310 nan 0.000 0.449 171 A N 0.852 123.626 122.820 -0.077 0.000 1.902 171 A HA 0.065 4.385 4.320 0.000 0.000 0.217 171 A C 0.773 178.083 177.584 -0.458 0.000 1.181 171 A CA 0.906 52.762 52.037 -0.302 0.000 0.623 171 A CB -0.687 18.082 19.000 -0.386 0.000 0.818 171 A HN 0.679 nan 8.150 nan 0.000 0.443 172 Y N 0.314 120.652 120.300 0.064 0.000 2.837 172 Y HA 0.295 4.846 4.550 0.000 0.000 0.356 172 Y C -2.383 173.585 175.900 0.113 0.000 1.035 172 Y CA -2.947 55.226 58.100 0.121 0.000 1.165 172 Y CB 0.446 39.023 38.460 0.197 0.000 1.147 172 Y HN 0.162 nan 8.280 nan 0.000 0.628 173 P HA -0.150 nan 4.420 nan 0.000 0.252 173 P C 1.144 178.519 177.300 0.125 0.000 1.147 173 P CA 2.168 65.338 63.100 0.116 0.000 0.779 173 P CB 0.662 32.406 31.700 0.072 0.000 0.733 174 G N 4.156 113.023 108.800 0.111 0.000 2.530 174 G HA2 -0.408 3.552 3.960 0.000 0.000 0.247 174 G HA3 -0.408 3.552 3.960 0.000 0.000 0.247 174 G C 1.192 176.161 174.900 0.115 0.000 1.067 174 G CA 0.713 45.869 45.100 0.094 0.000 0.650 174 G HN 0.524 nan 8.290 nan 0.000 0.531 175 Q N -0.188 119.708 119.800 0.159 0.000 2.181 175 Q HA 0.044 4.384 4.340 0.000 0.000 0.205 175 Q C 1.062 177.206 176.000 0.239 0.000 0.980 175 Q CA 0.769 56.676 55.803 0.174 0.000 0.862 175 Q CB -0.010 28.874 28.738 0.243 0.000 0.905 175 Q HN 0.559 nan 8.270 nan 0.000 0.429 176 I N 2.908 123.632 120.570 0.255 0.000 2.483 176 I HA -0.016 4.154 4.170 0.000 0.000 0.291 176 I C 1.032 177.244 176.117 0.157 0.000 1.112 176 I CA 0.518 61.950 61.300 0.220 0.000 1.350 176 I CB -0.515 37.596 38.000 0.184 0.000 1.419 176 I HN 0.136 nan 8.210 nan 0.000 0.523 177 T N 2.042 116.688 114.554 0.155 0.000 2.810 177 T HA 0.227 4.577 4.350 0.000 0.000 0.277 177 T C 1.305 176.068 174.700 0.105 0.000 0.973 177 T CA -0.185 61.981 62.100 0.111 0.000 0.949 177 T CB 0.884 69.813 68.868 0.101 0.000 1.075 177 T HN 0.558 nan 8.240 nan 0.000 0.537 178 S N 0.107 115.852 115.700 0.076 0.000 2.515 178 S HA -0.024 4.446 4.470 0.000 0.000 0.231 178 S C 1.029 175.674 174.600 0.075 0.000 0.987 178 S CA 0.049 58.286 58.200 0.062 0.000 0.936 178 S CB -0.528 62.687 63.200 0.025 0.000 0.766 178 S HN 0.701 nan 8.310 nan 0.000 0.528 179 N N 0.890 119.654 118.700 0.106 0.000 2.251 179 N HA 0.384 5.124 4.740 0.000 0.000 0.217 179 N C -0.396 175.245 175.510 0.218 0.000 1.124 179 N CA 0.219 53.368 53.050 0.165 0.000 0.843 179 N CB 0.214 38.831 38.487 0.216 0.000 1.024 179 N HN 0.513 nan 8.380 nan 0.000 0.501 180 M N 0.342 120.055 119.600 0.187 0.000 2.572 180 M HA 0.498 4.978 4.480 0.000 0.000 0.299 180 M C -1.390 175.034 176.300 0.207 0.000 1.205 180 M CA -1.067 54.316 55.300 0.138 0.000 0.876 180 M CB 2.656 35.326 32.600 0.117 0.000 1.728 180 M HN -0.027 nan 8.290 nan 0.000 0.458 181 F N -0.694 119.280 119.950 0.041 0.000 2.615 181 F HA 0.707 5.234 4.527 0.000 0.000 0.312 181 F C -1.534 174.294 175.800 0.046 0.000 1.119 181 F CA -1.285 56.736 58.000 0.035 0.000 0.979 181 F CB 0.449 39.468 39.000 0.031 0.000 1.266 181 F HN 0.511 nan 8.300 nan 0.000 0.444 182 c N 2.721 121.472 118.600 0.252 0.000 2.459 182 c HA 0.910 5.480 4.570 0.000 0.000 0.374 182 c C 0.330 174.595 174.090 0.291 0.000 1.241 182 c CA 0.193 56.618 56.329 0.160 0.000 2.352 182 c CB 0.529 43.113 42.510 0.123 0.000 2.490 182 c HN 1.114 nan 8.230 nan 0.000 0.583 183 A N 2.069 125.022 122.820 0.223 0.000 2.611 183 A HA 0.571 4.891 4.320 0.000 0.000 0.282 183 A C -1.354 176.232 177.584 0.004 0.000 1.114 183 A CA -0.400 51.691 52.037 0.090 0.000 0.800 183 A CB 0.136 19.106 19.000 -0.049 0.000 1.325 183 A HN 0.802 nan 8.150 nan 0.000 0.411 184 Y N 2.969 123.306 120.300 0.061 0.000 2.404 184 Y HA 0.271 4.821 4.550 0.000 0.000 0.344 184 Y C 1.405 177.327 175.900 0.036 0.000 0.995 184 Y CA -0.425 57.701 58.100 0.043 0.000 1.201 184 Y CB 0.987 39.468 38.460 0.036 0.000 1.151 184 Y HN 0.666 nan 8.280 nan 0.000 0.517 185 L N 1.729 123.041 121.223 0.148 0.000 2.187 185 L HA -0.226 4.114 4.340 0.000 0.000 0.213 185 L C 2.379 179.301 176.870 0.086 0.000 1.100 185 L CA 1.483 56.376 54.840 0.088 0.000 0.765 185 L CB -0.113 41.981 42.059 0.058 0.000 0.904 185 L HN 0.750 nan 8.230 nan 0.000 0.437 186 E N 0.438 120.707 120.200 0.114 0.000 2.106 186 E HA -0.042 4.308 4.350 0.000 0.000 0.192 186 E C 0.691 177.336 176.600 0.074 0.000 0.984 186 E CA 0.671 57.115 56.400 0.073 0.000 0.806 186 E CB 0.210 29.941 29.700 0.051 0.000 0.750 186 E HN 0.380 nan 8.360 nan 0.000 0.458 187 G N 1.271 110.146 108.800 0.124 0.000 3.434 187 G HA2 -0.175 3.785 3.960 0.000 0.000 0.686 187 G HA3 -0.175 3.785 3.960 0.000 0.000 0.686 187 G C -1.091 173.869 174.900 0.099 0.000 1.099 187 G CA -0.244 44.923 45.100 0.112 0.000 0.931 187 G HN 0.244 nan 8.290 nan 0.000 0.520 188 K N 0.530 121.037 120.400 0.178 0.000 6.729 188 K HA -0.014 4.306 4.320 0.000 0.000 0.698 188 K C -0.391 176.347 176.600 0.230 0.000 2.405 188 K CA 1.670 58.097 56.287 0.233 0.000 1.737 188 K CB -0.101 32.618 32.500 0.365 0.000 1.870 188 K HN 1.175 nan 8.250 nan 0.000 0.294 189 D N 0.363 120.848 120.400 0.141 0.000 2.728 189 D HA 0.229 4.869 4.640 0.000 0.000 0.249 189 D C -0.866 175.486 176.300 0.087 0.000 1.225 189 D CA 0.105 54.171 54.000 0.110 0.000 0.748 189 D CB 1.215 42.069 40.800 0.089 0.000 1.326 189 D HN 0.327 nan 8.370 nan 0.000 0.426 190 S N 0.099 115.856 115.700 0.094 0.000 2.608 190 S HA 0.669 5.139 4.470 0.000 0.000 0.261 190 S C 0.107 174.734 174.600 0.045 0.000 1.314 190 S CA -0.471 57.775 58.200 0.076 0.000 0.992 190 S CB 1.186 64.449 63.200 0.105 0.000 0.935 190 S HN 0.724 nan 8.310 nan 0.000 0.564 191 c N 0.068 118.705 118.600 0.062 0.000 3.321 191 c HA 0.478 5.048 4.570 0.000 0.000 0.329 191 c C -1.321 172.849 174.090 0.134 0.000 1.394 191 c CA -0.582 55.789 56.329 0.071 0.000 1.291 191 c CB 1.210 43.745 42.510 0.041 0.000 1.606 191 c HN 1.015 nan 8.230 nan 0.000 0.463 192 Q N 1.193 121.088 119.800 0.159 0.000 2.618 192 Q HA 0.357 4.697 4.340 0.000 0.000 0.344 192 Q C 1.056 177.288 176.000 0.386 0.000 1.073 192 Q CA 2.222 58.174 55.803 0.248 0.000 1.105 192 Q CB -0.190 28.700 28.738 0.254 0.000 1.028 192 Q HN 1.577 nan 8.270 nan 0.000 0.397 193 G N 2.558 111.562 108.800 0.339 0.000 2.201 193 G HA2 -0.199 3.761 3.960 0.000 0.000 0.212 193 G HA3 -0.199 3.761 3.960 0.000 0.000 0.212 193 G C 0.361 175.481 174.900 0.367 0.000 0.994 193 G CA 0.061 45.398 45.100 0.396 0.000 0.644 193 G HN 0.602 nan 8.290 nan 0.000 0.508 194 D N 0.835 121.385 120.400 0.251 0.000 2.379 194 D HA 0.256 4.896 4.640 0.000 0.000 0.208 194 D C 1.298 177.674 176.300 0.126 0.000 1.065 194 D CA 0.460 54.571 54.000 0.185 0.000 0.848 194 D CB 0.373 41.253 40.800 0.134 0.000 0.949 194 D HN 0.305 nan 8.370 nan 0.000 0.509 195 S N -0.527 115.244 115.700 0.119 0.000 2.558 195 S HA 0.264 4.734 4.470 0.000 0.000 0.287 195 S C 1.602 176.174 174.600 -0.046 0.000 1.321 195 S CA 0.956 59.192 58.200 0.061 0.000 1.048 195 S CB 0.806 64.083 63.200 0.128 0.000 0.844 195 S HN 0.480 nan 8.310 nan 0.000 0.512 196 G N 2.015 110.766 108.800 -0.082 0.000 2.257 196 G HA2 -0.241 3.719 3.960 0.000 0.000 0.267 196 G HA3 -0.241 3.719 3.960 0.000 0.000 0.267 196 G C 0.508 175.409 174.900 0.001 0.000 0.984 196 G CA 0.263 45.312 45.100 -0.085 0.000 0.626 196 G HN 1.160 nan 8.290 nan 0.000 0.540 197 G N 0.946 109.773 108.800 0.045 0.000 2.636 197 G HA2 0.511 4.471 3.960 0.000 0.000 0.246 197 G HA3 0.511 4.471 3.960 0.000 0.000 0.246 197 G C -1.587 173.376 174.900 0.105 0.000 1.216 197 G CA 0.008 45.157 45.100 0.081 0.000 0.854 197 G HN 0.410 nan 8.290 nan 0.000 0.572 198 P HA 0.314 nan 4.420 nan 0.000 0.281 198 P C -0.830 176.530 177.300 0.100 0.000 1.249 198 P CA -0.420 62.760 63.100 0.133 0.000 0.810 198 P CB 1.905 33.747 31.700 0.236 0.000 1.008 199 V N 3.076 123.026 119.914 0.062 0.000 2.385 199 V HA 0.149 4.269 4.120 0.000 0.000 0.277 199 V C 0.179 176.274 176.094 0.001 0.000 1.012 199 V CA -0.635 61.666 62.300 0.001 0.000 0.832 199 V CB 1.679 33.479 31.823 -0.038 0.000 1.028 199 V HN 0.264 nan 8.190 nan 0.000 0.436 200 V N 3.676 123.584 119.914 -0.010 0.000 2.439 200 V HA 0.453 4.573 4.120 0.000 0.000 0.282 200 V C -0.045 176.024 176.094 -0.042 0.000 1.039 200 V CA -0.305 61.962 62.300 -0.056 0.000 0.913 200 V CB 1.560 33.332 31.823 -0.085 0.000 0.983 200 V HN 0.929 nan 8.190 nan 0.000 0.460 201 c N 2.838 121.400 118.600 -0.063 0.000 2.381 201 c HA 0.517 5.087 4.570 0.000 0.000 0.328 201 c C 0.768 174.824 174.090 -0.057 0.000 1.190 201 c CA -0.834 55.458 56.329 -0.062 0.000 1.369 201 c CB 0.338 42.791 42.510 -0.094 0.000 2.029 201 c HN 1.035 nan 8.230 nan 0.000 0.448 202 S N 1.463 117.139 115.700 -0.039 0.000 3.631 202 S HA -0.111 4.359 4.470 0.000 0.000 0.366 202 S C 1.248 175.826 174.600 -0.038 0.000 0.993 202 S CA 1.525 59.705 58.200 -0.033 0.000 1.167 202 S CB -1.503 61.675 63.200 -0.037 0.000 0.909 202 S HN 2.428 nan 8.310 nan 0.000 0.478 203 G N -0.766 108.010 108.800 -0.041 0.000 2.189 203 G HA2 -0.349 3.611 3.960 0.000 0.000 0.267 203 G HA3 -0.349 3.611 3.960 0.000 0.000 0.267 203 G C 0.100 174.941 174.900 -0.097 0.000 0.975 203 G CA 1.017 46.082 45.100 -0.058 0.000 0.644 203 G HN 0.592 nan 8.290 nan 0.000 0.537 210 Q N 1.874 121.682 119.800 0.014 0.000 2.163 210 Q HA 0.471 4.811 4.340 0.000 0.000 0.198 210 Q C 0.717 176.872 176.000 0.258 0.000 0.954 210 Q CA 1.130 56.964 55.803 0.051 0.000 0.851 210 Q CB 0.823 29.517 28.738 -0.074 0.000 0.928 210 Q HN 0.769 nan 8.270 nan 0.000 0.459 211 G N -0.390 108.592 108.800 0.304 0.000 2.684 211 G HA2 0.624 4.584 3.960 0.000 0.000 0.290 211 G HA3 0.624 4.584 3.960 0.000 0.000 0.290 211 G C -1.403 173.608 174.900 0.184 0.000 1.425 211 G CA -0.707 44.608 45.100 0.357 0.000 0.822 211 G HN 0.021 nan 8.290 nan 0.000 0.482 212 I N 0.685 121.345 120.570 0.149 0.000 2.433 212 I HA 0.297 4.467 4.170 0.000 0.000 0.292 212 I C 0.203 176.410 176.117 0.149 0.000 1.001 212 I CA -1.133 60.241 61.300 0.123 0.000 1.119 212 I CB 2.179 40.213 38.000 0.057 0.000 1.289 212 I HN 0.137 nan 8.210 nan 0.000 0.438 213 V N 5.038 125.063 119.914 0.185 0.000 2.584 213 V HA -0.056 4.064 4.120 0.000 0.000 0.303 213 V C 0.803 176.865 176.094 -0.052 0.000 1.035 213 V CA 0.816 63.142 62.300 0.043 0.000 1.172 213 V CB 0.654 32.528 31.823 0.085 0.000 0.896 213 V HN 0.995 nan 8.190 nan 0.000 0.486 214 S N 4.792 120.363 115.700 -0.216 0.000 3.414 214 S HA 0.403 4.874 4.470 0.000 0.000 0.193 214 S C -0.091 174.585 174.600 0.127 0.000 0.825 214 S CA -0.010 58.235 58.200 0.075 0.000 0.837 214 S CB 0.558 63.829 63.200 0.119 0.000 0.940 214 S HN 0.874 nan 8.310 nan 0.000 0.639 215 W N 0.257 121.393 121.300 -0.273 0.000 3.018 215 W HA 0.687 5.347 4.660 0.000 0.000 0.382 215 W C -0.270 176.065 176.519 -0.307 0.000 1.161 215 W CA -0.446 56.746 57.345 -0.255 0.000 1.144 215 W CB 0.330 29.643 29.460 -0.245 0.000 1.499 215 W HN 0.738 nan 8.180 nan 0.000 0.596 216 G N 0.171 109.027 108.800 0.094 0.000 2.313 216 G HA2 0.395 4.355 3.960 0.000 0.000 0.296 216 G HA3 0.395 4.355 3.960 0.000 0.000 0.296 216 G C -1.704 173.316 174.900 0.201 0.000 1.356 216 G CA -0.688 44.361 45.100 -0.085 0.000 0.833 216 G HN 0.553 nan 8.290 nan 0.000 0.552 220 c N 0.159 118.791 118.600 0.053 0.000 3.236 220 c HA 0.810 5.380 4.570 0.000 0.000 0.208 220 c C -0.314 173.805 174.090 0.049 0.000 1.879 220 c CA -0.332 56.024 56.329 0.046 0.000 1.262 220 c CB -0.354 42.176 42.510 0.034 0.000 2.186 220 c HN 0.674 nan 8.230 nan 0.000 0.552 221 Q N 0.946 120.781 119.800 0.058 0.000 2.844 221 Q HA 0.158 4.498 4.340 0.000 0.000 0.230 221 Q C -0.817 175.208 176.000 0.042 0.000 1.005 221 Q CA -0.195 55.635 55.803 0.046 0.000 1.020 221 Q CB 0.809 29.575 28.738 0.047 0.000 1.920 221 Q HN 0.498 nan 8.270 nan 0.000 0.488 222 K N 2.028 122.447 120.400 0.032 0.000 2.489 222 K HA 0.046 4.366 4.320 0.000 0.000 0.278 222 K C -0.201 176.400 176.600 0.002 0.000 1.000 222 K CA 0.588 56.890 56.287 0.026 0.000 1.012 222 K CB 0.234 32.745 32.500 0.018 0.000 0.903 222 K HN 0.708 nan 8.250 nan 0.000 0.485 223 N N 1.616 120.315 118.700 -0.002 0.000 2.732 223 N HA -0.165 4.575 4.740 0.000 0.000 0.250 223 N C -1.274 174.169 175.510 -0.110 0.000 1.097 223 N CA 1.173 54.197 53.050 -0.044 0.000 0.812 223 N CB -0.470 37.985 38.487 -0.053 0.000 1.148 223 N HN 0.539 nan 8.380 nan 0.000 0.572 224 K N -0.193 120.173 120.400 -0.056 0.000 2.687 224 K HA 0.390 4.710 4.320 0.000 0.000 0.197 224 K C -2.608 174.053 176.600 0.102 0.000 1.049 224 K CA -1.350 54.907 56.287 -0.050 0.000 1.030 224 K CB 1.865 34.375 32.500 0.018 0.000 1.261 224 K HN 0.059 nan 8.250 nan 0.000 0.565 225 P HA 0.130 nan 4.420 nan 0.000 0.276 225 P C 0.408 177.751 177.300 0.072 0.000 1.244 225 P CA -0.352 62.816 63.100 0.113 0.000 0.801 225 P CB 0.787 32.548 31.700 0.102 0.000 1.006 226 G N 0.719 109.513 108.800 -0.010 0.000 2.441 226 G HA2 0.368 4.328 3.960 0.000 0.000 0.243 226 G HA3 0.368 4.328 3.960 0.000 0.000 0.243 226 G C -0.547 174.067 174.900 -0.476 0.000 1.281 226 G CA -0.218 44.726 45.100 -0.260 0.000 0.854 226 G HN 0.347 nan 8.290 nan 0.000 0.560 227 V N 2.247 121.584 119.914 -0.962 0.000 2.532 227 V HA 0.513 4.633 4.120 0.000 0.000 0.295 227 V C -0.704 174.696 176.094 -1.156 0.000 1.041 227 V CA -0.447 61.215 62.300 -1.065 0.000 0.926 227 V CB 0.940 31.667 31.823 -1.827 0.000 0.992 227 V HN 0.663 nan 8.190 nan 0.000 0.457 228 Y N 0.440 120.260 120.300 -0.800 0.000 2.545 228 Y HA 0.485 5.035 4.550 0.000 0.000 0.348 228 Y C 0.607 176.130 175.900 -0.629 0.000 1.002 228 Y CA -1.007 56.622 58.100 -0.785 0.000 1.039 228 Y CB 1.906 39.669 38.460 -1.161 0.000 1.271 228 Y HN 0.515 nan 8.280 nan 0.000 0.467 229 T N 1.787 116.269 114.554 -0.121 0.000 2.851 229 T HA 0.118 4.468 4.350 0.000 0.000 0.298 229 T C -0.052 174.796 174.700 0.246 0.000 0.977 229 T CA -0.697 61.443 62.100 0.067 0.000 1.126 229 T CB 0.338 69.243 68.868 0.062 0.000 0.916 229 T HN 0.359 nan 8.240 nan 0.000 0.529 230 K N 3.350 123.988 120.400 0.396 0.000 2.110 230 K HA 0.161 4.481 4.320 0.000 0.000 0.260 230 K C 1.085 177.932 176.600 0.411 0.000 1.126 230 K CA -0.279 56.292 56.287 0.474 0.000 1.005 230 K CB -0.178 32.524 32.500 0.336 0.000 1.336 230 K HN 0.399 nan 8.250 nan 0.000 0.369 231 V N 2.606 122.740 119.914 0.368 0.000 2.469 231 V HA -0.369 3.752 4.120 0.000 0.000 0.251 231 V C 2.319 178.567 176.094 0.257 0.000 1.064 231 V CA 1.954 64.450 62.300 0.327 0.000 1.066 231 V CB -0.909 31.041 31.823 0.212 0.000 0.667 231 V HN 0.959 nan 8.190 nan 0.000 0.461 232 c N 0.550 119.239 118.600 0.149 0.000 2.422 232 c HA -0.111 4.459 4.570 0.000 0.000 0.279 232 c C 2.358 176.458 174.090 0.017 0.000 1.305 232 c CA 0.840 57.206 56.329 0.062 0.000 1.757 232 c CB -1.595 40.920 42.510 0.008 0.000 1.962 232 c HN 0.585 nan 8.230 nan 0.000 0.499 233 N N 0.422 119.087 118.700 -0.058 0.000 2.459 233 N HA 0.001 4.741 4.740 0.000 0.000 0.181 233 N C 0.842 176.125 175.510 -0.379 0.000 1.046 233 N CA 1.139 54.017 53.050 -0.287 0.000 0.904 233 N CB -0.461 37.715 38.487 -0.519 0.000 0.964 233 N HN 0.776 nan 8.380 nan 0.000 0.444 234 Y N -0.837 119.532 120.300 0.115 0.000 2.507 234 Y HA 0.247 4.797 4.550 0.000 0.000 0.254 234 Y C 1.816 177.850 175.900 0.223 0.000 1.171 234 Y CA -0.335 57.888 58.100 0.206 0.000 1.238 234 Y CB 0.091 38.692 38.460 0.236 0.000 1.148 234 Y HN -0.208 nan 8.280 nan 0.000 0.525 235 V N -0.723 119.322 119.914 0.219 0.000 2.324 235 V HA -0.334 3.786 4.120 0.000 0.000 0.250 235 V C 2.109 178.262 176.094 0.099 0.000 1.060 235 V CA 2.414 64.793 62.300 0.131 0.000 1.042 235 V CB -0.800 31.062 31.823 0.065 0.000 0.650 235 V HN 0.389 nan 8.190 nan 0.000 0.450 236 S N -1.282 114.485 115.700 0.112 0.000 2.348 236 S HA -0.266 4.204 4.470 0.000 0.000 0.221 236 S C 1.504 176.166 174.600 0.103 0.000 1.033 236 S CA 1.844 60.094 58.200 0.084 0.000 1.010 236 S CB -0.575 62.678 63.200 0.088 0.000 0.891 236 S HN 0.778 nan 8.310 nan 0.000 0.442 237 W N 2.675 124.016 121.300 0.068 0.000 2.318 237 W HA -0.155 4.505 4.660 0.000 0.000 0.313 237 W C 1.723 178.249 176.519 0.012 0.000 1.221 237 W CA 1.236 58.627 57.345 0.077 0.000 1.266 237 W CB -0.663 28.927 29.460 0.217 0.000 1.150 237 W HN 0.201 nan 8.180 nan 0.000 0.496 238 I N 0.822 121.323 120.570 -0.115 0.000 2.091 238 I HA -0.418 3.752 4.170 0.000 0.000 0.239 238 I C 2.509 178.343 176.117 -0.472 0.000 1.061 238 I CA 2.124 63.185 61.300 -0.398 0.000 1.317 238 I CB -0.923 37.023 38.000 -0.090 0.000 1.031 238 I HN -0.035 nan 8.210 nan 0.000 0.401 239 K N 0.139 120.383 120.400 -0.260 0.000 2.044 239 K HA -0.294 4.026 4.320 0.000 0.000 0.210 239 K C 2.198 178.630 176.600 -0.280 0.000 1.049 239 K CA 1.877 58.020 56.287 -0.239 0.000 0.927 239 K CB -0.243 32.182 32.500 -0.124 0.000 0.713 239 K HN 0.196 nan 8.250 nan 0.000 0.443 240 Q N 0.626 120.270 119.800 -0.260 0.000 2.046 240 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 240 Q C 1.853 177.651 176.000 -0.337 0.000 0.975 240 Q CA 2.203 57.868 55.803 -0.231 0.000 0.836 240 Q CB -0.412 28.243 28.738 -0.139 0.000 0.896 240 Q HN 0.223 nan 8.270 nan 0.000 0.428 241 T N 0.897 115.112 114.554 -0.564 0.000 2.684 241 T HA -0.154 4.196 4.350 0.000 0.000 0.267 241 T C 1.772 176.092 174.700 -0.633 0.000 1.036 241 T CA 1.667 63.389 62.100 -0.629 0.000 1.148 241 T CB -0.340 67.909 68.868 -1.031 0.000 0.863 241 T HN 0.282 nan 8.240 nan 0.000 0.436 242 I N 1.365 121.423 120.570 -0.853 0.000 2.226 242 I HA -0.179 3.991 4.170 0.000 0.000 0.245 242 I C 2.879 178.787 176.117 -0.348 0.000 1.100 242 I CA 1.195 61.928 61.300 -0.944 0.000 1.374 242 I CB -0.452 36.972 38.000 -0.960 0.000 1.057 242 I HN 0.196 nan 8.210 nan 0.000 0.413 243 A N -0.205 122.459 122.820 -0.260 0.000 2.067 243 A HA -0.119 4.201 4.320 0.000 0.000 0.219 243 A C 2.360 179.904 177.584 -0.067 0.000 1.158 243 A CA 1.877 53.841 52.037 -0.122 0.000 0.661 243 A CB -0.383 18.550 19.000 -0.110 0.000 0.801 243 A HN 0.428 nan 8.150 nan 0.000 0.452 244 S N -0.193 115.456 115.700 -0.086 0.000 2.492 244 S HA 0.106 4.576 4.470 0.000 0.000 0.218 244 S C 0.792 175.410 174.600 0.029 0.000 1.016 244 S CA -0.354 57.828 58.200 -0.030 0.000 0.916 244 S CB 0.029 63.201 63.200 -0.047 0.000 0.791 244 S HN 0.588 nan 8.310 nan 0.000 0.513 245 N N 0.000 118.746 118.700 0.076 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.176 53.050 0.211 0.000 0.885 245 N CB 0.000 38.690 38.487 0.339 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667